methyl (3-chloro-8-methoxy-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-7-yl)acetate | 755029-98-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: methyl (3-chloro-8-methoxy-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-7-yl)acetate
• 英文别名: Methyl 2-(9-chloro-3-methoxy-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)acetate；methyl 2-(9-chloro-3-methoxy-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)acetate
• CAS: 755029-98-2
• 化学式: C₁₇H₁₅ClN₂O₄
• 分子量: 346.77
• InChiKey: BRTQMEJLLCSRHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  76.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  methyl (3-chloro-8-methoxy-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-7-yl)acetate 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 以80%的产率得到3-chloro-7-(2-hydroxyethyl)-8-methoxy-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
  参考文献：
  名称：

  Investigation of novel 7,8-disubstituted-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11-ones as potent Chk1 inhibitors

  摘要：

  The synthesis and structure-activity relationships (SAR) of Chk1 inhibitors based on a 5,10-dihydro-dibenzo[b,e][1,4] diazepin-11-one core are described. Specifically, an exploration of the 7 and 8 positions on this previously disclosed core afforded compounds with improved enzymatic and cellular potency. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.080
• 作为产物：
  描述：

  在 三乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 methyl (3-chloro-8-methoxy-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-7-yl)acetate
  参考文献：
  名称：

  Investigation of novel 7,8-disubstituted-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11-ones as potent Chk1 inhibitors

  摘要：

  The synthesis and structure-activity relationships (SAR) of Chk1 inhibitors based on a 5,10-dihydro-dibenzo[b,e][1,4] diazepin-11-one core are described. Specifically, an exploration of the 7 and 8 positions on this previously disclosed core afforded compounds with improved enzymatic and cellular potency. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.080

文献信息

• Investigation of novel 7,8-disubstituted-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11-ones as potent Chk1 inhibitors
  作者：Lisa A. Hasvold、Le Wang、Magdalena Przytulinska、Zhan Xiao、Zehan Chen、Wen-Zhen Gu、Philip J. Merta、John Xue、Peter Kovar、Haiying Zhang、Chang Park、Thomas J. Sowin、Saul H. Rosenberg、Nan-Horng Lin

  DOI：10.1016/j.bmcl.2008.02.080

  日期：2008.4

  The synthesis and structure-activity relationships (SAR) of Chk1 inhibitors based on a 5,10-dihydro-dibenzo[b,e][1,4] diazepin-11-one core are described. Specifically, an exploration of the 7 and 8 positions on this previously disclosed core afforded compounds with improved enzymatic and cellular potency. (C) 2008 Elsevier Ltd. All rights reserved.